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Aplysinopsin; 6-Bromo

AlkaPlorer ID: AK289008

Synonym: 6-Bromoaplysinopsin

IUPAC Name: 5-[(6-bromoindol-3-ylidene)methyl]-2-imino-1,3-dimethylimidazol-4-ol

Structure

SMILES: CN1C(=N)N(C)/C(=C/C2=CNC3=CC(Br)=CC=C23)C1=O

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InChI: InChI=1S/C14H13BrN4O/c1-18-12(13(20)19(2)14(18)16)5-8-7-17-11-6-9(15)3-4-10(8)11/h3-7,16-17H,1-2H3/b12-5+,16-14?

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InChIKey: OVVZEMAUZWSOHR-ZSUDRMHPSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Astroides calycularis Astroides Dendrophylliidae Scleractinia Anthozoa Cnidaria Metazoa Eukaryota

Properties Information

Molecule Weight: 333.1890000000001

TPSA？: 63.190000000000005

MolLogP？: 2.609870000000001

Number of H-Donors: 2

Number of H-Acceptors: 2

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Chlorocebus sabaeus Vero Activity nan None 10.1021/np010471e
Homo sapiens Monoamine oxidase A IC50 5.6 nM 10.1016/j.bmc.2013.09.011
Homo sapiens Monoamine oxidase A IC50 5.6 nM 10.1016/j.bmcl.2012.06.058
Homo sapiens Monoamine oxidase A IC50 447.0 nM 10.1016/j.bmc.2013.09.011
Homo sapiens Monoamine oxidase B IC50 447.0 nM 10.1016/j.bmcl.2012.06.058
Homo sapiens Serotonin 1a (5-HT1a) receptor Activity 1.0 % 10.1016/j.bmc.2010.05.017
Homo sapiens Serotonin 1a (5-HT1a) receptor Ki 10000.0 nM 10.1016/j.bmc.2013.09.011
Homo sapiens Serotonin 1b (5-HT1b) receptor Ki 0.0 nM 10.1016/j.bmc.2013.09.011
Homo sapiens Serotonin 2a (5-HT2a) receptor Activity 8.0 % 10.1016/j.bmc.2010.05.017
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki 2000.0 nM 10.1021/np010471e
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki nan None 10.1016/j.bmc.2010.05.017
Homo sapiens Serotonin 2b (5-HT2b) receptor Ki 2671.0 nM 10.1016/j.bmc.2013.09.011
Homo sapiens Serotonin 2c (5-HT2c) receptor Activity 46.0 % 10.1016/j.bmc.2010.05.017
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki 330.0 nM 10.1021/np010471e
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki 1704.0 nM 10.1016/j.bmc.2013.09.011
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki 2202.0 nM 10.1016/j.bmc.2010.05.017
Homo sapiens Serotonin 2 receptors; 5-HT2a & 5-HT2c Ki 45.0 nM 10.1016/j.bmc.2010.05.017
Homo sapiens Serotonin 2 receptors; 5-HT2a & 5-HT2c Selectivity ratio 6.0 None 10.1021/np010471e
Homo sapiens Serotonin 5a (5-HT5a) receptor Ki 9621.0 nM 10.1016/j.bmc.2013.09.011
Plasmodium falciparum Plasmodium falciparum IC50 0.34 ug.mL-1 10.1021/np010471e
Plasmodium falciparum Plasmodium falciparum MIC 0.34 ug.mL-1 10.1016/j.ejmech.2017.04.003
None Unchecked Activity nan None 10.1021/np010471e
None Unchecked Ratio IC50 80.24 None 10.1016/j.bmc.2013.09.011
None Unchecked Ratio IC50 80.24 None 10.1016/j.bmcl.2012.06.058
None Unchecked Selectivity Index 14.0 None 10.1021/np010471e

Metabolism Information